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BMRB: 16656

2KS0

Solution NMR structure of the Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense. Northeast Structural Genomics Consortium Target DhR8C.

Authors

Yang, Y., Ramelot, T.A., Cort, J.R., Wang, H., Ciccosanti, C., Foote, E.L., Jiang, M., Janjua, H., Acton, T.B., Xiao, R., Everett, J.K., Montelione, G.T., Kennedy, M.A.

Assembly

Q251Q8 DESHY

Entity

1. Q251Q8 DESHY (polymer, Thiol state: not present), 71 monomers, 7988.092 × 2 Da Detail

MDNRQFLSLT GVSKVQSFDP KEILLETIQG VLSIKGEKLG IKHLDLKAGQ VEVEGLIDAL VYPLEHHHHH H

Total weight

15976.184 Da

Max. entity weight

7988.092 Da

Source organism

Desulfitobacterium hafniense

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 94.4 %, Completeness: 89.0 %, Completeness (bb): 91.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	89.0 % (752 of 845)	90.2 % (395 of 438)	86.5 % (288 of 333)	93.2 % (69 of 74)
Backbone	91.5 % (386 of 422)	93.8 % (137 of 146)	89.4 % (185 of 207)	92.8 % (64 of 69)
Sidechain	87.3 % (426 of 488)	88.4 % (258 of 292)	85.3 % (163 of 191)	100.0 % (5 of 5)
Aromatic	50.0 % (28 of 56)	50.0 % (14 of 28)	50.0 % (14 of 28)
Methyl	91.7 % (88 of 96)	91.7 % (44 of 48)	91.7 % (44 of 48)

1. Q251Q8 DESHY

MDNRQFLSLT GVSKVQSFDP KEILLETIQG VLSIKGEKLG IKHLDLKAGQ VEVEGLIDAL VYPLEHHHHH H

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense	[U-5% 13C; U-100% 15N]	1 (±0.09) mM
10	ammonium acetate	natural abundance	20 (±1.0) mM
11	sodium chloride	natural abundance	200 (±10.0) mM
12	calcium chloride	natural abundance	5 (±0.2) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	H2O	natural abundance	90 %
16	D2O	natural abundance	10 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
18	ammonium acetate	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	200 (±10.0) mM
20	calcium chloride	natural abundance	5 (±0.2) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	D2O	natural abundance	100 %

Sample #4

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1), Details mixture of DhR8C-NC and DhR8C-LB at a ratio 1:1(mM:mM).

#	Name	Isotope labeling	Concentration
24	Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense	[U-100% 13C; U-100% 15N]	0.5 (±0.1) mM
25	Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense	natural abundance	0.5 (±0.1) mM
26	ammonium acetate	natural abundance	20 (±1.0) mM
27	sodium chloride	natural abundance	200 (±10.0) mM
28	calcium chloride	natural abundance	5 (±0.2) mM
29	DTT	natural abundance	10 (±0.5) mM
30	sodium azide	natural abundance	0.02 (±0.001) %
31	H2O	natural abundance	90 %
32	D2O	natural abundance	10 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.18 ppm, Outliers: 2 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.18 ppm, Outliers: 2 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.16 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.77 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2KS0, Strand ID: A, B Detail

Release date

2010-01-18

Citation

Solution NMR structure of the Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense. Northeast Structural Genomics Consortium Target DhR8C
Yang, Y., Ramelot, T.A., Cort, J.R., Wang, H., Ciccosanti, C., Foote, E.L., Jiang, M., Janjua, H., Acton, T.B., Xiao, R., Everett, J.K., Montelione, G.T., Kennedy, M.A.
Not known

Related entities 1. Q251Q8 DESHY, : 1 : 2 : 5 entities Detail

Experiments performed 20 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

2 2D 1H-13C HSQC

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

3 2D 1H-13C HSQC_CT

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense	[U-5% 13C; U-100% 15N]	1 (±0.09) mM
10	ammonium acetate	natural abundance	20 (±1.0) mM
11	sodium chloride	natural abundance	200 (±10.0) mM
12	calcium chloride	natural abundance	5 (±0.2) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	H2O	natural abundance	90 %
16	D2O	natural abundance	10 %

4 3D 1H-15N NOESY

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

5 3D 1H-13C NOESY

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

6 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

7 3D HNCA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

8 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

9 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

10 3D HN(CO)CA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

11 3D HBHA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

12 3D H(CCO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

13 3D C(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

14 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

15 3D HCCH-COSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

16 3D (H)CCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
18	ammonium acetate	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	200 (±10.0) mM
20	calcium chloride	natural abundance	5 (±0.2) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	D2O	natural abundance	100 %

17 4D CC NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
18	ammonium acetate	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	200 (±10.0) mM
20	calcium chloride	natural abundance	5 (±0.2) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	D2O	natural abundance	100 %

18 3D edited/filtered Cnoesy

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1), Details mixture of DhR8C-NC and DhR8C-LB at a ratio 1:1(mM:mM).

#	Name	Isotope labeling	Concentration
24	Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense	[U-100% 13C; U-100% 15N]	0.5 (±0.1) mM
25	Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense	natural abundance	0.5 (±0.1) mM
26	ammonium acetate	natural abundance	20 (±1.0) mM
27	sodium chloride	natural abundance	200 (±10.0) mM
28	calcium chloride	natural abundance	5 (±0.2) mM
29	DTT	natural abundance	10 (±0.5) mM
30	sodium azide	natural abundance	0.02 (±0.001) %
31	H2O	natural abundance	90 %
32	D2O	natural abundance	10 %

19 2D 1H-15N HSQC_Histidine

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

20 2D 1H-15N HSQC_swN150ppm

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_16656_2ks0.nef
Input source #2: Coordindates	2ks0.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------20--------30--------40--------50--------60--------70-
MDNRQFLSLTGVSKVQSFDPKEILLETIQGVLSIKGEKLGIKHLDLKAGQVEVEGLIDALVYPLEHHHHHH
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MDNRQFLSLTGVSKVQSFDPKEILLETIQGVLSIKGEKLGIKHLDLKAGQVEVEGLIDALVYPLEHHHHHH

Entity_assembly_ID (NMR): B vs Auth_asym_ID (model): B

--------10--------20--------30--------40--------50--------60--------70-
MDNRQFLSLTGVSKVQSFDPKEILLETIQGVLSIKGEKLGIKHLDLKAGQVEVEGLIDALVYPLEHHHHHH
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MDNRQFLSLTGVSKVQSFDPKEILLETIQGVLSIKGEKLGIKHLDLKAGQVEVEGLIDALVYPLEHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	71	0	0	100.0
B	B	71	0	0	100.0

Content subtype: combined_16656_2ks0.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	750		93.0 (chain: A, length: 71)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	3022 (1)	noe	88.7 (chain: A, length: 71), 88.7 (chain: B, length: 71)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	Warning	80 (1)	hbond	28.2 (chain: A, length: 71), 28.2 (chain: B, length: 71)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	152 (152)	.	71.8 (chain: A, length: 71), 71.8 (chain: B, length: 71)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 71, Sequence coverage: 93.0%
- Total number of assignments
  - ¹H chemical shifts: 392
  - ¹³C chemical shifts: 289
  - ¹⁵N chemical shifts: 69
- Completeness of assignments
  - Entity_assemble_ID: A
- Peptide bond of PRO
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
3	ASN	CG	176.7
5	GLN	CD	179.8
16	GLN	CD	178.3
27	THR	HG1	5.73
29	GLN	CD	179.6
50	GLN	CD	178.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	438	391	89.3
¹³C chemical shifts	333	284	85.3
¹⁵N chemical shifts	75	69	92.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	146	135	92.5
¹³C chemical shifts	142	122	85.9
¹⁵N chemical shifts	69	63	91.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	292	256	87.7
¹³C chemical shifts	191	162	84.8
¹⁵N chemical shifts	6	6	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	49	45	91.8
¹³C chemical shifts	49	45	91.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	28	14	50.0
¹³C chemical shifts	28	14	50.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 71, Sequence coverage: 88.7%
  - Entity_assembly_ID: B, Chain length: 71, Sequence coverage: 88.7%
- Total number of restraints: 3016
- Weight of restraints: 1.0 (3016)
- Potential type of restraints: square-well-parabolic (3016)
- Range of distance target values: 2.11, 3.92 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_4
  - Status: Warning
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 71, Sequence coverage: 28.2%
    - Entity_assembly_ID: B, Chain length: 71, Sequence coverage: 28.2%
  - Total number of restraints: 80
  - Weight of restraints: 1.0 (80)
  - Potential type of restraints: square-well-parabolic (80)
  - Range of distance target values: 2.0, 3.0 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
    - Chain_ID: B
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 71, Sequence coverage: 71.8%
  - Entity_assembly_ID: B, Chain length: 71, Sequence coverage: 71.8%
- Total number of restraints: 152
- Total number of restraints per polymer type: 152
- Weight of restraints: 1.0 (152)
- Potential type of restraints: square-well-parabolic (152)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A
  - Chain_ID: B

Keywords Desulfitobacterium Hafniense, Q251Q8_DESHY(21-82), Solution NMR, YabP family

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BMRB: 16656

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Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Q251Q8 DESHY, : 1 : 2 : 5 entities Detail

Experiments performed 20 experiments Detail

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NMR combined restraints 5 contents Detail